GENERAL INFO

Title: /Hammett R_CO2Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271421
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C30H40O9Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2133.16596704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5259 -0.5183 0.5575 5.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4314 -234.8340 -247.9945 -7.5926 -4.1287 2.6363

JOB |

Energies

Energy Value Units
SCF Done: -2133.16596704 Eh
Zero-point correction 0.665164 Eh
Thermal correction to Energy 0.708986 Eh
Thermal correction to Enthalpy 0.709930 Eh
Thermal correction to Gibbs Free Energy 0.586460 Eh
Sum of electronic and zero-point Energies -2132.500803 Eh
Sum of electronic and thermal Energies -2132.456982 Eh
Sum of electronic and thermal Enthalpies -2132.456037 Eh
Sum of electronic and thermal Free Energies -2132.579507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5259 -0.5183 0.5575 5.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4314 -234.8340 -247.9945 -7.5926 -4.1286 2.6363

Report data Creative Commons License
This HTML file Creative Commons License